methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate

C22H38O5Si — CID 59566124

About methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate

methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate (PubChem CID 59566124) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
• PubChem CID: 59566124
• Molecular Formula: C22H38O5Si
• Molecular Weight: 410.63 g/mol
• Exact Mass: 410.25
• IUPAC Name: methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
• SMILES: C=CC[C@@H]1C/C(=C\C(=O)OC)C(=O)[C@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
• InChI: InChI=1S/C22H38O5Si/c1-11-12-17-13-16(14-18(23)25-8)19(24)22(7,27-17)21(5,6)15-26-28(9,10)20(2,3)4/h11,14,17H,1,12-13,15H2,2-10H3/b16-14+/t17-,22-/m1/s1
• InChIKey: WJIZIYIIHSIEPU-OKKOFRBBSA-N
• XLogP: 4.83
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.63
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate (CID 59566124) is methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate.

What is the SMILES notation for methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate?

The canonical SMILES for methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate is C=CC[C@@H]1C/C(=C\C(=O)OC)C(=O)[C@](C)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.

What is the InChIKey of methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate?

The InChIKey is WJIZIYIIHSIEPU-OKKOFRBBSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-11-12-17-13-16(14-18(23)25-8)19(24)22(7,27-17)21(5,6)15-26-28(9,10)20(2,3)4/h11,14,17H,1,12-13,15H2,2-10H3/b16-14+/t17-,22-/m1/s1.

What are the key properties of methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate?

methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate has a molecular weight of 410.63 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methyl-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate is sourced from PubChem (CID 59566124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).